Nitrogen interstitial defects in GaAs

Abstract

We have studied nitrogen interstitial defects in GaAs with first-principles calculations. On the basis of calculated formation energies we have determined the most common nitrogen defects and the transition levels for various charge states. The lowest energy interstitial-type defects are found to be N-N and N-As split interstitials for most of the experimentally relevant conditions. We have also compared two different methods of obtaining the potential correction needed in an accurate calculation of the formation energies and transition levels.